Molecular Structure Laboratory/Idealized Geometry Database/pentafluorophenyl

Pentafluorophenyl, -C6F5



Symmetry: C2v (from a Cs-symmetrized geometry of MeC6F5)
Optimization program: N/A
Level of theory: b3lyp/6-31+g*
Date: August 28, 2015
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
C1 1 -0.000070 1.427350 0.008355
C2 1  1.185321 0.688250 0.003184
C3 1  1.203563 -0.704537 0.000660
C4 1 -0.000003 -1.405482 -0.001494
C5 1 -1.203590 -0.704591 0.000815
C6 1 -1.185434 0.688213 0.003342
F1 9  2.370163 1.333193 0.002848
F2 9  2.367274 -1.372032 -0.001562
F3 9  0.000032 -2.745157 -0.005678
F4 9 -2.367273 -1.372138 -0.001252
F5 9 -2.370359 1.333007 0.003191
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
C1 1 -0.00007 1.42735 0.00835 11.00000 0.05
C2 1 1.18532 0.68825 0.00318 11.00000 0.05
C3 1 1.20356 -0.70454 0.00066 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
F1 9 0.00000 0.00000 0.00000 11.00000 0.05
F2 9 0.00000 0.00000 0.00000 11.00000 0.05
F3 9 0.00000 0.00000 0.00000 11.00000 0.05
F4 9 0.00000 0.00000 0.00000 11.00000 0.05
F5 9 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
C1 C2 1.3969
C1 C3 2.4482
C1 C4 2.8328
C1 C5 2.4482
C1 C6 1.3969
C1 F1 2.3721
C1 F5 2.3722
C1 C12 1.5081
C2 C3 1.3929
C2 C4 2.4060
C2 C5 2.7653
C2 C6 2.3708
C2 F1 1.3490
C2 F2 2.3752
C2 C12 2.5406
C3 C4 1.3928
C3 C5 2.4072
C3 C6 2.7653
C3 F1 2.3480
C3 F2 1.3416
C3 F3 2.3691
C4 C5 1.3928
C4 C6 2.4060
C4 F2 2.3675
C4 F3 1.3397
C4 F4 2.3675
C5 C6 1.3929
C5 F3 2.3691
C5 F4 1.3416
C5 F5 2.3480
C6 F4 2.3752
C6 F5 1.3490
C6 C12 2.5407
F1 F2 2.7052
F1 C12 2.8609
F2 F3 2.7367
F3 F4 2.7367

F4 F5 2.7052

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